1T5R

structure of the panton-valentine leucocidin s component from staphylococcus aureus

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: F-H
  • Int. Res.: 39
  • Norm. En. per Res.: -3.492
• Hub Node: A(4)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-E	-67.9296	-16.4761	-52.3416	-136.7473	41	5	0	2239	2	18	15
A-F	-20.6887	17.7934	-76.2686	-79.1638	62	5	0	3538	0	8	8
A-G	0.0	3.807	-5.322	-1.515	21	0	0	373	0	15	14
A-H	-9.9493	0.0	-28.8783	-38.8276	34	5	0	1172	0	5	3
B-C	-57.0857	-15.9269	-60.515	-133.5276	43	5	0	2456	1	18	15
B-D	-7.7517	25.6214	-75.795	-57.9253	67	5	0	3658	0	8	8
C-D	-12.9133	0.0	-32.56	-45.4733	35	3	0	1187	0	5	3
C-E	0.0	-4.6705	-9.7509	-14.4214	23	0	0	468	0	11	9
C-G	0.0	8.1801	-29.5457	-21.3656	44	6	0	2118	0	5	6
D-G	-53.5352	-12.9674	-57.727	-124.2296	41	6	0	2354	0	18	16
E-H	-2.1902	8.1764	-38.2268	-32.2407	46	5	0	2157	0	5	6
F-H	-65.1214	-16.4829	-54.5827	-136.187	39	6	0	2251	2	18	15

Interface residues

• A-E: ASN150A, ASN150E, ASN42A, ASN85A, ASN85E, ASN88A, ASN88E, ASP86E, ASP90A, ASP90E, GLN149A, GLN149E, GLN155E, GLU147E, GLU217A, GLU217E, HIS148A, HIS148E, HIS216A, ILE92A, ILE92E, LEU91A, LEU91E, LYS152A, LYS152E, LYS218A, LYS43A, LYS43E, PRO87A, PRO87E, SER151A, SER151E, SER153A, SER153E, SER215A, SER215E, TYR41A, TYR94E, VAL146E, VAL89A, VAL89E
• A-F: ASN104A, ASN112A, ASN112F, ASN116F, ASN118F, ASN130A, ASN130F, ASN138A, ASN161F, ASN6A, ASN98F, ASP101F, GLN107A, GLN107F, GLN139A, GLN140A, GLN149F, GLU145F, GLU5A, GLY110A, GLY110F, GLY127F, HIS203A, ILE100A, ILE100F, ILE113A, ILE113F, ILE135A, ILE143F, ILE4A, ILE7A, LEU109A, LEU109F, LEU201A, LYS133A, LYS15A, LYS97F, LYS99F, PHE117F, PHE129A, PHE129F, PRO199A, PRO200A, SER102A, SER102F, SER106A, SER119F, SER128A, SER128F, SER132A, SER136A, SER162F, THR108A, THR108F, THR134A, TYR111A, TYR111F, TYR131A, TYR137A, VAL103A, VAL105A, VAL146F
• A-G: ASN187G, ASN196G, ASN284A, ASN85A, ASP190G, ASP195G, ASP86A, GLN186G, GLU197G, GLU225A, GLU227A, HIS203G, HIS283A, LYS182G, LYS24A, LYS268A, LYS281A, PRO194G, PRO87A, SER204G, THR84A
• A-H: ASN112A, ASN112H, ASN116A, ASN116H, ASN118A, ASN118H, ASN130A, ASN130H, ASN42H, ASN98A, ASN98H, GLN107H, GLY110A, GLY110H, GLY114A, GLY114H, GLY115A, GLY115H, ILE100A, ILE113A, ILE113H, LEU109A, LEU109H, LYS40H, LYS99A, PHE117A, PHE117H, PHE129A, PHE129H, SER119A, SER119H, SER128A, TYR111H, TYR41H
• B-C: ASN150B, ASN150C, ASN42B, ASN42C, ASN85B, ASN85C, ASN88B, ASN88C, ASP44C, ASP86C, ASP90B, ASP90C, GLN149B, GLN149C, GLN155B, GLU147B, GLU147C, GLU217B, GLU217C, HIS148B, HIS148C, HIS216C, ILE92C, LEU91B, LEU91C, LYS152B, LYS152C, LYS218C, LYS43B, LYS43C, PRO87B, PRO87C, SER151B, SER151C, SER153B, SER153C, SER215B, SER215C, SER220C, TYR41C, VAL146B, VAL89B, VAL89C
• B-D: ASN104D, ASN112B, ASN112D, ASN116B, ASN118B, ASN130B, ASN130D, ASN138D, ASN161B, ASN6D, ASN98B, ASP101B, GLN107B, GLN107D, GLN139D, GLN140D, GLN149B, GLU145B, GLU147B, GLU5D, GLY110B, GLY110D, GLY120B, GLY127B, HIS203D, ILE100B, ILE100D, ILE113B, ILE113D, ILE135D, ILE143B, ILE4D, ILE7D, LEU109D, LEU201D, LYS133D, LYS15D, LYS169B, LYS49D, LYS97B, LYS99B, PHE117B, PHE129B, PHE129D, PRO199D, PRO200D, SER102B, SER102D, SER106D, SER119B, SER128B, SER128D, SER132D, SER136D, SER162B, SER171B, THR108B, THR108D, THR134D, TYR111B, TYR111D, TYR131D, TYR137D, TYR94B, VAL103D, VAL105D, VAL146B
• C-D: ASN112C, ASN112D, ASN116C, ASN116D, ASN118C, ASN118D, ASN130C, ASN130D, ASN42C, ASN98C, ASN98D, GLN107C, GLY110C, GLY110D, GLY114C, GLY115C, GLY115D, ILE100D, ILE113C, ILE113D, LEU109C, LEU109D, LYS40C, LYS99C, LYS99D, PHE117C, PHE117D, PHE129C, PHE129D, SER119C, SER119D, SER128D, TYR111C, TYR111D, TYR41C
• C-E: ARG16C, ARG232C, ASN55C, ASN62E, ASN65E, ASP19C, ASP23C, ASP23E, GLU18C, GLU277C, GLY26C, HIS283E, ILE278C, LYS24C, LYS24E, LYS279C, LYS57C, LYS64E, SER22C, THR17C, TRP25C, TYR63E, VAL280C
• C-G: ASN104C, ASN112G, ASN116G, ASN118G, ASN130C, ASN130G, ASN138C, ASN207C, ASN6C, ASN98G, ASP101G, ASP9C, GLN107C, GLN139C, GLN140C, GLU5C, GLY110C, GLY110G, GLY8C, ILE100G, ILE113G, ILE135C, ILE7C, LEU109C, LYS97G, LYS99G, PHE117G, PHE129C, PHE129G, PRO200C, SER102C, SER106C, SER119G, SER128G, SER132C, SER136C, THR108C, THR134C, TYR111C, TYR111G, TYR131C, TYR137C, VAL103C, VAL105C
• D-G: ASN150D, ASN150G, ASN42D, ASN85D, ASN85G, ASN88D, ASN88G, ASP86D, ASP86G, ASP90D, ASP90G, GLN149D, GLN149G, GLU147G, GLU217D, GLU217G, HIS148D, HIS148G, HIS216D, ILE92D, ILE92G, LEU91D, LEU91G, LYS152D, LYS152G, LYS218D, LYS43D, LYS43G, PRO87D, PRO87G, SER151D, SER151G, SER153D, SER153G, SER215D, SER215G, SER220D, TYR41D, VAL146G, VAL89D, VAL89G
• E-H: ASN104H, ASN112E, ASN116E, ASN118E, ASN130E, ASN130H, ASN138H, ASN207H, ASN6H, ASN98E, ASP101E, ASP9H, GLN107H, GLN139H, GLN140H, GLU5H, GLY110E, GLY110H, GLY120E, GLY127E, GLY8H, ILE100E, ILE113E, ILE135H, ILE7H, LYS49H, LYS97E, LYS99E, PHE117E, PHE129E, PHE129H, PRO200H, SER102H, SER106H, SER119E, SER128E, SER132H, SER136H, THR108H, THR134H, TYR111E, TYR111H, TYR131H, TYR137H, VAL103H, VAL105H
• F-H: ASN150F, ASN150H, ASN42F, ASN42H, ASN85F, ASN85H, ASN88F, ASN88H, ASP86F, ASP90F, ASP90H, GLN149F, GLN149H, GLU147F, GLU217F, GLU217H, HIS148F, HIS148H, HIS216H, ILE92H, LEU91F, LEU91H, LYS152F, LYS152H, LYS218H, LYS43F, LYS43H, PRO87F, PRO87H, SER151F, SER151H, SER153F, SER153H, SER215F, SER215H, TYR41H, TYR94F, VAL89F, VAL89H